N-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine

C13H19NO4S — CID 43177543

IUPACN-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(CNC2CCS(=O)(=O)C2)c(OC)c1
InChIInChI=1S/C13H19NO4S/c1-17-12-4-3-10(13(7-12)18-2)8-14-11-5-6-19(15,16)9-11/h3-4,7,11,14H,5-6,8-9H2,1-2H3
InChIKeyHOFGZOPIJWCTCQ-UHFFFAOYSA-N
MW285.36 g/mol
LogP0.98
Rot. Bonds5

About N-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine

N-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 43177543) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID43177543
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(CNC2CCS(=O)(=O)C2)c(OC)c1
InChIInChI=1S/C13H19NO4S/c1-17-12-4-3-10(13(7-12)18-2)8-14-11-5-6-19(15,16)9-11/h3-4,7,11,14H,5-6,8-9H2,1-2H3
InChIKeyHOFGZOPIJWCTCQ-UHFFFAOYSA-N
XLogP0.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,5-dimethoxyphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924086
(3R)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 2449451
N-[(2,4-dimethoxyphenyl)methyl]cyclododecanamine;hydrochloride
CID 21435442
2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-6-methoxyphenol
CID 43190971
N-[[2-(1,1-dioxothiolan-3-yl)oxy-4-methoxyphenyl]methyl]ethanamine
CID 61269645
1-[(4-chloro-2-methoxyphenyl)methyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 95334613
N-[(2,4-dimethoxyphenyl)methyl]-3-ethylcyclopentan-1-amine
CID 64500923
N-[(5-chloro-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine
CID 63922112
N-[(4-fluoro-2-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 62125242
N-[(5-bromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924079
N-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolan-3-amine
CID 54927047
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 43222614

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine (CID 43177543) is N-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine is COc1ccc(CNC2CCS(=O)(=O)C2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is HOFGZOPIJWCTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-17-12-4-3-10(13(7-12)18-2)8-14-11-5-6-19(15,16)9-11/h3-4,7,11,14H,5-6,8-9H2,1-2H3.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
N-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 285.36 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 43177543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).